# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 06:48:49 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncc(nc2N1)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 JP2  JP2  '2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid'  ligand  20  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JP2
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 JP2  C1    C  CR6   0   0.698   2.6103   1.0504   0.0174
 JP2  N1    N  NH2   0  -0.811   3.5107   2.0251   0.0182
 JP2  O1    O  O     0  -0.457   2.4716  -2.3915   0.0248
 JP2  C2    C  CR6   0   0.439   2.1219  -1.2239   0.0228
 JP2  N2    N  N     0  -0.523   3.0092  -0.1992   0.0215
 JP2  O2    O  OH1   0  -0.575  -3.4744   1.6173  -0.0009
 JP2  C3    C  CR66  0  -0.014   0.6775  -0.8667   0.0219
 JP2  N3    N  NR16  0  -0.734   1.3017   1.4261   0.0126
 JP2  O3    O  O     0  -0.415  -4.1850  -0.5039   0.0117
 JP2  C4    C  CR66  0   0.535   0.3154   0.4844   0.0149
 JP2  N4    N  N     0  -0.390  -0.9432   0.8796   0.0105
 JP2  C5    C  CR6   0   0.081  -1.8558  -0.0755   0.0146
 JP2  N5    N  N     0  -0.347  -0.2483  -1.8086   0.0264
 JP2  C6    C  CR16  0  -0.088  -1.5138  -1.4279   0.0233
 JP2  C7    C  C     0   0.529  -3.2996   0.3131   0.0086
 JP2  HN1   H  HNH2  0   0.422   4.4874   1.7862   0.0215
 JP2  HN1A  H  HNH2  0   0.425   3.2607   2.9990   0.0236
 JP2  HO2   H  HOH1  0   0.495  -4.4216   1.8255  -0.0072
 JP2  HN3   H  HNR6  0   0.435   1.0369   2.4024   0.0052
 JP2  H6    H  HCR6  0   0.294  -2.2710  -2.1998   0.0273

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 JP2  N3  C1    single    1.362  0.020  1.362
 JP2  C1  N2    double    1.312  0.020  1.312
 JP2  C1  N1    single    1.327  0.020  1.327
 JP2  N1  HN1   single    0.860  0.020  1.020
 JP2  N1  HN1A  single    0.860  0.020  1.020
 JP2  C2  O1    double    1.219  0.020  1.219
 JP2  C3  C2    single    1.488  0.020  1.488
 JP2  C2  N2    single    1.356  0.020  1.356
 JP2  O2  C7    single    1.316  0.020  1.316
 JP2  O2  HO2   single    0.850  0.020  0.980
 JP2  N5  C3    aromatic  1.321  0.020  1.321
 JP2  C4  C3    aromatic  1.399  0.020  1.399
 JP2  C4  N3    single    1.364  0.020  1.364
 JP2  N3  HN3   single    0.860  0.020  1.020
 JP2  O3  C7    double    1.205  0.020  1.205
 JP2  N4  C4    aromatic  1.319  0.020  1.319
 JP2  C5  N4    aromatic  1.321  0.020  1.321
 JP2  C7  C5    single    1.495  0.020  1.495
 JP2  C5  C6    aromatic  1.395  0.020  1.395
 JP2  C6  N5    aromatic  1.321  0.020  1.321
 JP2  C6  H6    single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 JP2  N3    C1  N2   123.72  3.000
 JP2  N2    C1  N1   119.56  3.000
 JP2  N3    C1  N1   116.72  3.000
 JP2  HN1A  N1  HN1  118.14  3.000
 JP2  HN1A  N1  C1   122.87  3.000
 JP2  HN1   N1  C1   118.99  3.000
 JP2  C3    C2  N2   117.00  3.000
 JP2  N2    C2  O1   122.43  3.000
 JP2  C3    C2  O1   120.57  3.000
 JP2  C2    N2  C1   121.40  3.000
 JP2  HO2   O2  C7   110.03  3.000
 JP2  N5    C3  C4   120.49  3.000
 JP2  C4    C3  C2   118.90  3.000
 JP2  N5    C3  C2   120.61  3.000
 JP2  HN3   N3  C4   118.50  3.000
 JP2  HN3   N3  C1   121.19  3.000
 JP2  C4    N3  C1   120.31  3.000
 JP2  N4    C4  N3   118.89  3.000
 JP2  N4    C4  C3   122.44  3.000
 JP2  N3    C4  C3   118.67  3.000
 JP2  C5    N4  C4   116.26  3.000
 JP2  C7    C5  C6   119.26  3.000
 JP2  C6    C5  N4   122.11  3.000
 JP2  C7    C5  N4   118.63  3.000
 JP2  C6    N5  C3   117.76  3.000
 JP2  H6    C6  N5   117.71  3.000
 JP2  H6    C6  C5   121.35  3.000
 JP2  N5    C6  C5   120.94  3.000
 JP2  C5    C7  O3   122.23  3.000
 JP2  C5    C7  O2   112.70  3.000
 JP2  O3    C7  O2   125.06  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 JP2  CONST_01  C5    C6  N5  C3    0.00   0.0  0
 JP2  CONST_02  C5    N4  C4  C3    0.00   0.0  0
 JP2  CONST_03  C6    N5  C3  C4    0.00   0.0  0
 JP2  CONST_04  C6    C5  N4  C4    0.00   0.0  0
 JP2  CONST_05  N5    C3  C4  N4    0.00   0.0  0
 JP2  CONST_06  N5    C6  C5  N4    0.00   0.0  0
 JP2  CONST_07  N3    C1  N2  C2    0.00   0.0  0
 JP2  CONST_08  C4    N3  C1  N2    0.00   0.0  0
 JP2  CONST_09  C7    C5  N4  C4  180.00   0.0  0
 JP2  CONST_10  C7    C5  C6  N5  180.00   0.0  0
 JP2  CONST_11  C4    N3  C1  N1  180.00   0.0  0
 JP2  CONST_12  C2    N2  C1  N1  180.00   0.0  0
 JP2  CONST_13  H6    C6  N5  C3  180.00   0.0  0
 JP2  CONST_14  HN3   N3  C1  N2  180.00   0.0  0
 JP2  CONST_15  HN1   N1  C1  N2    0.00   0.0  0
 JP2  CONST_16  HN1A  N1  C1  N2  180.00   0.0  0
 JP2  CONST_17  HO2   O2  C7  C5  180.00   0.0  0
 JP2  Var_01    N4    C5  C7  O2    0.03  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 JP2  plan-1  C1    0.020
 JP2  plan-1  N1    0.020
 JP2  plan-1  O1    0.020
 JP2  plan-1  C2    0.020
 JP2  plan-1  N2    0.020
 JP2  plan-1  C3    0.020
 JP2  plan-1  N3    0.020
 JP2  plan-1  C4    0.020
 JP2  plan-1  N4    0.020
 JP2  plan-1  C5    0.020
 JP2  plan-1  N5    0.020
 JP2  plan-1  C6    0.020
 JP2  plan-1  C7    0.020
 JP2  plan-1  HN1   0.020
 JP2  plan-1  HN1A  0.020
 JP2  plan-1  HN3   0.020
 JP2  plan-1  H6    0.020
 JP2  plan-2  O2    0.020
 JP2  plan-2  O3    0.020
 JP2  plan-2  C5    0.020
 JP2  plan-2  C7    0.020
 JP2  plan-2  HO2   0.020

